4-[(1,1-2H2)ethyl](2H3)pyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 168637
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c1cnc(cc1CC)C(=O)O.Cl
• Canonical SMILES: CCc1ccnc(c1)C(=O)O.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c1-2-6-3-4-9-7(5-6)8(10)11;/h3-5H,2H2,1H3,(H,10,11);1H
• InChIKey: UUVIZQWGMATQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-^2H₂)ethyl](^2H₃)pyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-[(1,1-^2H₂)ethyl](^2H₃)pyridine-2-carboxylic acid hydrochloride
• Synonyms: 4-Ethyl-2-pyridinecarboxylic Acid-d5 Hydrochloride; 4-Ethylpyridine-2-carboxylic Acid-d5 Hydrochloride; 4-Ethyl-pyridine-2-carboxylic Acid-d5, Hydrochloride

Database IDs

• PubChem SID: 162262769
• PubChem CID: 71316625

CALCULATED PROPERTIES

• Acid pKa: 0.9992899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.055302348
• LogD (pH = 7.4): -0.96847063
• Log P: 0.120148666
• Molar Refractivity: 40.4275 cm^3
• Polarizability: 15.479162 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - E925502

A useful starting material for labelled Clindamycin analyogues, such as Pirlimycin.

REFERENCES

• Birkenmeyer, R.D., et al.: J. Med. Chem., 27, 2, 216 (1984)